Fluconazole-Like Compounds as Potential Antifungal Agents: QSAR, Molecular Docking, and Molecular Dynamics Simulation

Today, fungal infection has become more common disease especially in some cases, such as AIDS, cancer, and organ transplant which the immune system is suppressed. On other hand, due to increasing resistance current antifungal drugs, options for design of novel efficient compounds with higher are needed. In this study, a series fluconazole analogues were subjected quantitative structure-activity relationship analysis find structure requirements modeling adequate candidate. The best multiple linear regression equation was achieved from GA-PLS MLR modeling. Subsequently, silico screening study applied found new potent lead based on resulted model. ability designed activity investigated by using molecular dynamic (MD) docking simulation. results showed that compound F13 can efficiently bind lanestrol 14-α demethylase target similar azoles. studies revealed an interesting binding profile very high receptor affinity CYP51 active site. triazole moiety ligand pointed HEM group site coordinated Fe through its N4 atom. Also, there convenient relevance between QSAR results. With demonstrated most promising minimum inhibitory concentration (MIC) values, it be concluded appropriate candidate development agent.